Theoretical and experimental study of the enzymatic transesterification of ariri coconut oil with α-bisabolol and ethanol: a comparative study

Transesterification is an essential process in bioproduct production, with catalyst choice being critical for reaction efficiency and selectivity. Lipases are effective biocatalysts due to their specificity and mild reaction conditions. This study employed computational chemistry and laboratory experiments to compare the enzymatic transesterification of ariri coconut oil with α-bisabolol and ethanol. Computational analyses using molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) evaluated reaction stability and efficiency. The transesterification reactions carried out in the laboratory were carried out under different conditions using Burkholderia cepacia lipase as a biocatalyst. The products were analyzed by thin-layer chromatography (TLC). Computational results indicated that the activation energy (ΔG‡) for the reaction with α-bisabolol exceeded 20 kcal/mol, while for ethanol, it was 19.2 kcal/mol, suggesting a lower energy barrier for ethanol. Gibbs free energy (ΔG) was over 20 kcal/mol for α-bisabolol and 13 kcal/mol for ethanol, confirming ethanol as more energetically favorable. Laboratory tests showed product formation only in reactions with ethanol, aligning with computational findings. These results demonstrate ethanol’s efficiency for enzymatic transesterification of ariri oil. This paper contributes to bioproduct innovation by fostering sustainable processes, leveraging local natural resources, and integrating advanced biocatalysis and computational chemistry techniques.